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	hartrees
Energy at 0K	-233.109370
Energy at 298.15K	-233.117841
Nuclear repulsion energy	216.616001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3102	3084	0.00
2	A_g	2913	2896	0.00
3	A_g	1716	1706	0.00
4	A_g	1381	1373	0.00
5	A_g	1178	1171	0.00
6	A_g	856	852	0.00
7	A_g	524	521	0.00
8	A_u	1160	1153	0.00
9	A_u	957	951	0.00
10	A_u	371	369	0.00
11	B_1g	3077	3060	0.00
12	B_1g	1360	1352	0.00
13	B_1g	1298	1291	0.00
14	B_1g	1023	1017	0.00
15	B_1g	561	558	0.00
16	B_1u	2926	2909	43.15
17	B_1u	939	933	16.13
18	B_1u	605	602	53.64
19	B_1u	117	117	1.17
20	B_2g	2927	2910	0.00
21	B_2g	967	961	0.00
22	B_2g	924	918	0.00
23	B_2g	395	393	0.00
24	B_2u	3100	3082	71.69
25	B_2u	1670	1661	8.05
26	B_2u	1333	1325	0.01
27	B_2u	1128	1122	0.01
28	B_2u	938	932	0.04
29	B_3g	1169	1162	0.00
30	B_3g	697	693	0.00
31	B_3u	3078	3060	16.52
32	B_3u	2915	2898	94.48
33	B_3u	1387	1379	7.41
34	B_3u	1380	1372	0.98
35	B_3u	937	932	0.06
36	B_3u	887	882	14.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.000	0.000
C2	-1.504	0.000	0.000
C3	-0.673	1.256	0.000
C4	0.673	1.256	0.000
C5	-0.673	-1.256	0.000
C6	0.673	-1.256	0.000
H7	1.216	-2.216	0.000
H8	-1.216	-2.216	0.000
H9	1.216	2.216	0.000
H10	-1.216	2.216	0.000
H11	2.194	0.000	0.879
H12	-2.194	0.000	0.879
H13	2.194	0.000	-0.879
H14	-2.194	0.000	-0.879

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0086	2.5138	1.5062	2.5138	1.5062	2.2344	3.5088	2.2344	3.5088	1.1168	3.8010	1.1168	3.8010
C2	3.0086		1.5062	2.5138	1.5062	2.5138	3.5088	2.2344	3.5088	2.2344	3.8010	1.1168	3.8010	1.1168
C3	2.5138	1.5062		1.3463	2.5122	2.8502	3.9527	3.5141	2.1192	1.1028	3.2509	2.1591	3.2509	2.1591
C4	1.5062	2.5138	1.3463		2.8502	2.5122	3.5141	3.9527	1.1028	2.1192	2.1591	3.2509	2.1591	3.2509
C5	2.5138	1.5062	2.5122	2.8502		1.3463	2.1192	1.1028	3.9527	3.5141	3.2509	2.1591	3.2509	2.1591
C6	1.5062	2.5138	2.8502	2.5122	1.3463		1.1028	2.1192	3.5141	3.9527	2.1591	3.2509	2.1591	3.2509
H7	2.2344	3.5088	3.9527	3.5141	2.1192	1.1028		2.4326	4.4316	5.0554	2.5762	4.1605	2.5762	4.1605
H8	3.5088	2.2344	3.5141	3.9527	1.1028	2.1192	2.4326		5.0554	4.4316	4.1605	2.5762	4.1605	2.5762
H9	2.2344	3.5088	2.1192	1.1028	3.9527	3.5141	4.4316	5.0554		2.4326	2.5762	4.1605	2.5762	4.1605
H10	3.5088	2.2344	1.1028	2.1192	3.5141	3.9527	5.0554	4.4316	2.4326		4.1605	2.5762	4.1605	2.5762
H11	1.1168	3.8010	3.2509	2.1591	3.2509	2.1591	2.5762	4.1605	2.5762	4.1605		4.3875	1.7571	4.7263
H12	3.8010	1.1168	2.1591	3.2509	2.1591	3.2509	4.1605	2.5762	4.1605	2.5762	4.3875		4.7263	1.7571
H13	1.1168	3.8010	3.2509	2.1591	3.2509	2.1591	2.5762	4.1605	2.5762	4.1605	1.7571	4.7263		4.3875
H14	3.8010	1.1168	2.1591	3.2509	2.1591	3.2509	4.1605	2.5762	4.1605	2.5762	4.7263	1.7571	4.3875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.494	C1	C4	H9	116.997
C1	C6	C5	123.494	C1	C6	H7	116.997
C2	C3	C4	123.494	C2	C3	H10	116.997
C2	C5	C6	123.494	C2	C5	H8	116.997
C3	C2	C5	113.012	C3	C2	H12	109.918
C3	C2	H14	109.918	C3	C4	H9	119.509
C4	C1	C6	113.012	C4	C1	H11	109.918
C4	C1	H13	109.918	C4	C3	H10	119.509
C5	C2	H12	109.918	C5	C2	H14	109.918
C5	C6	H7	119.509	C6	C1	H11	109.918
C6	C1	H13	109.918	C6	C5	H8	119.509
H11	C1	H13	103.756	H12	C2	H14	103.756

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.036
2	C	0.036
3	C	-0.047
4	C	-0.047
5	C	-0.047
6	C	-0.047
7	H	-0.018
8	H	-0.018
9	H	-0.018
10	H	-0.018
11	H	0.047
12	H	0.047
13	H	0.047
14	H	0.047

<r²>	146.337
(<r²>)^1/2	12.097

All results from a given calculation for C6H8 (1,4-Cyclohexadiene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)